ABINIT: First-Time User Guide

09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley

This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss …

https://nanohub.org/resources/6874

Are Simulation Tools Developed and Used by Experts Appropriate Experimentation Tools for Educational Contexts?

08 Apr 2010 | Publications | Contributor(s): Alejandra J. Magana, Sean Brophy, George Bodner

Simulations and visualizations can lead to significant improvements in students' conceptual understanding. This increased understanding may be due to the formation of expert-like dynamic mental …

https://nanohub.org/resources/8779

Computational Nanoscience, Homework Assignment 1: Averages and Statistical Uncertainty

30 Jan 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

The purpose of this assignment is to explore statistical errors and data correlation. This assignment is to be completed following lectures 1 and 2 using the "Average" program in the Berkeley …

https://nanohub.org/resources/3935

Computational Nanoscience, Homework Assignment 2: Molecular Dynamics Simulation of a Lennard-Jones Liquid

14 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

The purpose of this assignment is to perform a full molecular dynamics simulation based on the Verlet algorithm to calculate various properties of a simple liquid, modeled as an ensemble of identical …

https://nanohub.org/resources/4052

Computational Nanoscience, Homework Assignment 3: Molecular Dynamics Simulation of Carbon Nanotubes

14 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

The purpose of this assignment is to perform molecular dynamics simulations to calculate various properties of carbon nanotubes using LAMMPS and Tersoff potentials. This assignment is to be …

https://nanohub.org/resources/4054

Computational Nanoscience, Homework Assignment 4: Hard-Sphere Monte Carlo and Ising Model

05 Mar 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

In this assignment, you will explore the use of Monte Carlo techniques to look at (1) hard-sphere systems and (2) Ising model of the ferromagnetic-paramagnetic phase transition in two-dimensions. …

https://nanohub.org/resources/4134

Computational Nanoscience, Lecture 10: Brief Review, Kinetic Monte Carlo, and Random Numbers

25 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

We conclude our discussion of Monte Carlo methods with a brief review of the concepts covered in the three previous lectures. Then, the Kinetic Monte Carlo method is introduced, including …

https://nanohub.org/resources/4090

Computational Nanoscience, Lecture 11: Phase Transitions and the Ising Model

27 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

In this lecture, we present an introduction to simulations of phase transitions in materials. The use of Monte Carlo methods to model phase transitions is described, and the Ising Model is given as …

https://nanohub.org/resources/4122

Computational Nanoscience, Lecture 12: In-Class Simulation of Ising Model

28 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

This is a two part lecture in which we discuss the spin-spin correlation function for the the Ising model, correlation lengths, and critical slowing down. An in-class simulation of the 2D Ising …

https://nanohub.org/resources/4126

Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

In this lecture we introduce the basic concepts that will be needed as we explore simulation approaches that describe the electronic structure of a system.

https://nanohub.org/resources/4491

Computational Nanoscience, Lecture 14: Hartree-Fock Calculations

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

A description of the Hartree-Fock method and practical overview of its application. This lecture is to be used in conjunction with the course toolkit, with the Hartree-Fock simulation module.

https://nanohub.org/resources/4498

Computational Nanoscience, Lecture 15: In-Class Simulations: Hartree-Fock

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

Using a range of examples, we study the effect of basis set on convergence, the Hartree-Fock accuracy compared to experiment, and explore a little bit of molecular chemistry.

https://nanohub.org/resources/4503

Computational Nanoscience, Lecture 16: More and Less than Hartree-Fock

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

In the lecture we discuss both techniques for going "beyond" Hartree-Fock in order to include correlation energy as well as techniques for capturing electronic structure effects while not having to …

https://nanohub.org/resources/4505

Computational Nanoscience, Lecture 17: Tight-Binding, and Moving Towards Density Functional Theory

21 Mar 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

The purpose of this lecture is to illustrate the application of the Tight-Binding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to mapping …

https://nanohub.org/resources/4164

Computational Nanoscience, Lecture 18.5: A Little More, and Lots of Repetition, on Solids

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

Here we go over again some of the basics that one needs to know and understand in order to carry out electronic structure, atomic-scale calculations of solids.

https://nanohub.org/resources/4507

Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling

21 Mar 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

We continue our discussion of Density Functional Theory, and describe the most-often used approaches to describing the exchange-correlation in the system (LDA, GGA, and hybrid functionals). We …

https://nanohub.org/resources/4166

Computational Nanoscience, Lecture 19: Band Structure and Some In-Class Simulation: DFT for Solids

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

In this class we briefly review band structures and then spend most of our class on in-class simulations. Here we use the DFT for molecules and solids (Siesta) course toolkit. We cover a variety of …

https://nanohub.org/resources/4510

Computational Nanoscience, Lecture 1: Introduction to Computational Nanoscience

13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

In this lecture, we present a historical overview of computational science. We describe modeling and simulation as forms of "theoretical experiments" and "experimental theory". We also discuss …

https://nanohub.org/resources/4045

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I

15 May 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond the …

https://nanohub.org/resources/4564